Significant impact of deprotonated status on the photoisomerization dynamics of bacteriophytochrome chromophore
作者机构：School of ChemistrySouth China Normal UniversityGuangzhou 510006China MOE Key Laboratory of Environmental Theoretical ChemistrySouth China Normal UniversityGuangzhou 510006China SCNU Environmental Research InstituteGuangdong Provincial Key Laboratory of Chemical Pollution and Environmental SafetySchool of EnvironmentSouthChinaNormal UniversityGuangzhou510006China
出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)
年 卷 期：2023年第34卷第7期
页 面：428-433页
核心收录：
学科分类：0710[理学-生物学] 1007[医学-药学(可授医学、理学学位)] 100705[医学-微生物与生化药学] 081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 071005[理学-微生物学] 10[医学]
基 金：supported by National Natural Science Foundation of China (NSFC Nos. 21903030 21933011 and 21873112)
主 题：Photochemistry Photoreceptors Excited states Non-adiabatic dynamics Conical intersection
摘 要：We report that the photoinduced dynamics of the phytochrome chromophore is strongly dependent on the protonation/deprotonation states of the pyrrole ring. The on-the-fly surface hopping dynamics simulations were performed to study the photoisomerization of different protonation/deprotonation phytochrome chromophore models. The simulation results indicate that the deprotonations at the pyrrole rings significantly modify the photoinduced nonadiabatic dynamics, leading to distinctive population decay dynamics and different reaction channels. Such feature can be well explained by the formation of the different hydrogen bond network patterns. Therefore, the proper understanding of the photoisomerization mechanism of phytochrome chromophore must take the hydrogen bond network into account. This work provides the new insights into the photobiological functions of phytochrome chromophore and suggests the possible ideas to control of its photoconversion processes for further rational engineering in optical applications.
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